N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide

C24H20IN3O2S2 — CID 3949005

IUPACN-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2-c2nc3ccccc3s2)c1
InChIInChI=1S/C24H20IN3O2S2/c1-14(2)30-17-7-5-6-15(12-17)22(29)28-24(31)27-19-11-10-16(25)13-18(19)23-26-20-8-3-4-9-21(20)32-23/h3-14H,1-2H3,(H2,27,28,29,31)
InChIKeyDAWJJNXRAWBOHR-UHFFFAOYSA-N
MW573.48 g/mol
LogP6.48
Rot. Bonds5

About N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide

N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide (PubChem CID 3949005) has the molecular formula C24H20IN3O2S2 and a molecular weight of 573.48 g/mol. Its IUPAC name is N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide
PubChem CID3949005
Molecular FormulaC24H20IN3O2S2
Molecular Weight573.48 g/mol
Exact Mass573.00
IUPAC NameN-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2-c2nc3ccccc3s2)c1
InChIInChI=1S/C24H20IN3O2S2/c1-14(2)30-17-7-5-6-15(12-17)22(29)28-24(31)27-19-11-10-16(25)13-18(19)23-26-20-8-3-4-9-21(20)32-23/h3-14H,1-2H3,(H2,27,28,29,31)
InChIKeyDAWJJNXRAWBOHR-UHFFFAOYSA-N
XLogP6.48
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.48
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 3248575
N-[[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-methoxybenzamide
CID 22782986
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-methylbenzamide
CID 3897412
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-2-phenoxyacetamide
CID 3905750
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17104261
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propan-2-yloxybenzamide
CID 2224805
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-methylbenzamide
CID 4012080
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide
CID 4569294
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-yloxybenzamide
CID 2067664
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-[(2R)-butan-2-yl]oxybenzamide
CID 40634821
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 54859187
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-chloro-4-methoxybenzamide
CID 3994584

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The IUPAC name of N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide (CID 3949005) is N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The canonical SMILES for N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide is CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The InChIKey is DAWJJNXRAWBOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20IN3O2S2/c1-14(2)30-17-7-5-6-15(12-17)22(29)28-24(31)27-19-11-10-16(25)13-18(19)23-26-20-8-3-4-9-21(20)32-23/h3-14H,1-2H3,(H2,27,28,29,31).
What are the key properties of N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide has a molecular weight of 573.48 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-3-propan-2-yloxybenzamide is sourced from PubChem (CID 3949005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).